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	hartrees
Energy at 0K	-266.171451
Energy at 298.15K	-266.175286
Nuclear repulsion energy	70.023053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3662	61.23
2	A	3667	3513	81.03
3	A	3662	3509	124.04
4	A	3119	2988	22.47
5	A	1831	1754	322.37
6	A	1736	1664	109.09
7	A	1423	1364	5.42
8	A	1338	1282	12.33
9	A	1163	1114	233.65
10	A	1068	1024	1.59
11	A	717	687	166.49
12	A	636	609	52.33
13	A	508	487	177.81
14	A	339	325	150.14
15	A	165	158	4.81
16	A	76	73	101.39
17	A	71	68	31.03
18	A	46	45	15.31

Atom	x (Å)	y (Å)	z (Å)
H1	-1.769	0.347	-0.047
O2	-2.489	-0.309	-0.055
O3	0.183	0.878	-0.006
H4	-3.227	0.146	0.373
C5	0.725	-0.204	0.022
O6	2.053	-0.393	0.001
H7	0.202	-1.168	0.068
H8	2.466	0.492	-0.042

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9742	2.0236	1.5309	2.5558	3.8930	2.4891	4.2378
O2	0.9742		2.9243	0.9677	3.2169	4.5424	2.8274	5.0193
O3	2.0236	2.9243		3.5090	1.2106	2.2603	2.0472	2.3156
H4	1.5309	0.9677	3.5090		3.9839	5.3204	3.6853	5.7192
C5	2.5558	3.2169	1.2106	3.9839		1.3406	1.0976	1.8758
O6	3.8930	4.5424	2.2603	5.3204	1.3406		2.0071	0.9776
H7	2.4891	2.8274	2.0472	3.6853	1.0976	2.0071		2.8093
H8	4.2378	5.0193	2.3156	5.7192	1.8758	0.9776	2.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.061	H1	O3	C5	101.435
O2	H1	O3	152.816	O3	C5	O6	124.671
O3	C5	H7	124.912	C5	O6	H8	106.987
O6	C5	H7	110.417

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.000
2	O	0.000
3	O	-0.412
4	H	0.000
5	C	0.365
6	O	-0.515
7	H	0.151
8	H	0.411

	x	y	z	Total
	1.765	1.065	0.768	2.199
CHELPG
AIM
ESP

	x	y	z
x	2.999	-0.130	0.016
y	-0.130	2.936	0.010
z	0.016	0.010	1.312

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)